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[1-[4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]phenyl]triazol-4-yl]methanol
ID: ALA5283095
Chembl Id: CHEMBL5283095
Max Phase: Preclinical
Molecular Formula: C15H10N6O4S
Molecular Weight: 370.35
Associated Items:
Names and Identifiers
Canonical SMILES: O=[N+]([O-])c1ccc(Sc2ccc(-n3cc(CO)nn3)cc2)c2nonc12
Standard InChI: InChI=1S/C15H10N6O4S/c22-8-9-7-20(19-16-9)10-1-3-11(4-2-10)26-13-6-5-12(21(23)24)14-15(13)18-25-17-14/h1-7,22H,8H2
Standard InChI Key: CIUZRNJHADWHPJ-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 370.35 | Molecular Weight (Monoisotopic): 370.0484 | AlogP: 2.36 | #Rotatable Bonds: 5 |
Polar Surface Area: 133.00 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.83 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.47 |
Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -2.07 |